scholarly journals Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved

RSC Advances ◽  
2013 ◽  
Vol 3 (20) ◽  
pp. 7427 ◽  
Author(s):  
Ilaria Braschi ◽  
Geo Paul ◽  
Giorgio Gatti ◽  
Maurizio Cossi ◽  
Leonardo Marchese
Keyword(s):  
Zeolite Y ◽  
Computational Study ◽  
Sulfonamide Antibiotics ◽  
Tautomeric Forms ◽  
High Silica

Sulfonamide Antibiotics Embedded in High Silica Zeolite Y: A Combined Experimental and Theoretical Study of Host−Guest and Guest−Guest Interactions

Langmuir ◽  
2010 ◽  
Vol 26 (12) ◽  
pp. 9524-9532 ◽  
Author(s):  
Ilaria Braschi ◽  
Giorgio Gatti ◽  
Geo Paul ◽  
Carlo E. Gessa ◽  
Maurizio Cossi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Zeolite Y ◽  
Sulfonamide Antibiotics ◽  
High Silica

scholarly journals Physicochemical regeneration of high silica zeolite Y used to clean-up water polluted with sulfonamide antibiotics

2016 ◽  
Vol 43 ◽  
pp. 302-312 ◽  
Author(s):  
I. Braschi ◽  
S. Blasioli ◽  
E. Buscaroli ◽  
D. Montecchio ◽  
A. Martucci
Keyword(s):  
Zeolite Y ◽  
Sulfonamide Antibiotics ◽  
High Silica

SDA-Free Hydrothermal Synthesis of High-Silica Ultra-nanosized Zeolite Y

2017 ◽  
Vol 17 (3) ◽  
pp. 1173-1179 ◽  
Author(s):  
Maeva Borel ◽  
Mathias Dodin ◽  
T. Jean Daou ◽  
Nicolas Bats ◽  
Bogdan Harbuzaru ◽  
...  
Keyword(s):  
Hydrothermal Synthesis ◽  
Zeolite Y ◽  
High Silica ◽  
Nanosized Zeolite

scholarly journals Adsorption of Lower Alcohols from Water Solutions on High Silica Zeolites, Mesoporous MCM-41 and AlPO4-5

1997 ◽  
Vol 15 (4) ◽  
pp. 289-299 ◽  
Author(s):  
Ivar M. Dahl ◽  
Elisabeth Myhrvold ◽  
Åse Slagtern ◽  
Michael Stöcker
Keyword(s):  
Zeolite Y ◽  
Micropore Volume ◽  
Water Solutions ◽  
Alkyl Chains ◽  
Β Zeolite ◽  
High Silica ◽  
High Silica Zeolites ◽  
Hydrophobic Adsorbents ◽  
Enhanced Adsorption ◽  
Mcm 41

Two dealuminated β-zeolites, zeolite Y and MCM-22 as well as silicalite, MCM-41 and AlPO4-5 have been studied as hydrophobic adsorbents in water solutions. Dealuminated β-zeolite, MCM-22 and silicalite all adsorb alcohols from water solutions. Enhanced adsorption is obtained for alcohols with longer alkyl chains. Adsorption in the practically most interesting 10–80% range of zeolite filling may adequately be described by Langmuir isotherms. The Langmuir adsorption constants are similar for β-zeolite, MCM-22 and silicalite. This indicates that the adsorption is independent of the pore structure for the alcohols tested in this study. The surface silanol density is however important, such that a low SiOH density is required to give lipophilic properties. In line with this, dealuminated zeolite Y, as prepared here, and MCM-41 give only a poor preference for alcohols from water. For the β-zeolite, the dealumination procedure is important for retaining the micropore volume and adsorption capacity of the zeolite. AlPO4-5 shows no potential as an adsorbent for alcohols from water solutions.

Influencing factors on rapid crystallization of high silica nano-sized zeolite Y without organic template under atmospheric pressure

2008 ◽  
Vol 16 (3) ◽  
pp. 299-306 ◽  
Author(s):  
Young Chang Kim ◽  
Ji Yeon Jeong ◽  
Ji Yeong Hwang ◽  
Shin Dong Kim ◽  
Wha Jung Kim
Keyword(s):  
Influencing Factors ◽  
Atmospheric Pressure ◽  
Zeolite Y ◽  
Organic Template ◽  
Rapid Crystallization ◽  
High Silica

THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

2011 ◽  
Vol 10 (03) ◽  
pp. 279-295 ◽  
Author(s):  
BASAK KOSAR
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Second Order ◽  
Functional Study ◽  
Tautomeric Forms ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.

scholarly journals Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products

2018 ◽  
Vol 2018 ◽  
pp. 1-16 ◽  
Author(s):  
Sraa Abu-Melha
Keyword(s):  
Antimicrobial Activity ◽  
Reaction Mechanism ◽  
Spectral Data ◽  
Internal Energy ◽  
Computational Study ◽  
Causative Organism ◽  
Computational Technique ◽  
Simulation Procedure ◽  
Tautomeric Forms ◽  
Autodock 4.2

Two new series of perimidine derivatives were prepared from the reaction of 1,8-diaminonaphthalene with ethyl aroylpyrovate followed by coupling for the products. The structures, the mechanism, and the tautomeric forms of the products have been discussed on the basis of spectral data aided with the computational study. Applying Guassian09 software, the reaction mechanism was assured. The energy contents were computed after optimization for all proposed structures. The likely extracted compound has a reduced heat during formation and internal energy which coincides with experimental outcomes. The antimicrobial activity of all products was screened, and their results indicated the presence of five derivatives more potent than the reference drugs used. The simulation procedure was executed by Autodock 4.2 tools over the expected compounds yielded (12 and 21). This computational technique asserts on the drug behavior inside the causative organism proteins. The organisms here match with that used in the antimicrobial and antifungal study.

Adsorptive removal of sulfonamide antibiotics in livestock urine using the high-silica zeolite HSZ-385

2013 ◽  
Vol 67 (2) ◽  
pp. 319-325 ◽  
Author(s):  
S. Fukahori ◽  
T. Fujiwara ◽  
N. Funamizu ◽  
K. Matsukawa ◽  
R. Ito
Keyword(s):  
Ion Concentration ◽  
Ammonium Ion ◽  
Distilled Water ◽  
Adsorption Efficiency ◽  
Sulfonamide Antibiotics ◽  
Adsorptive Removal ◽  
Synthetic Urine ◽  
Organic Carbon Concentration ◽  
Alkaline Conditions ◽  
High Silica

The adsorptive removal of seven sulfonamide antibiotics using the high-silica zeolite HSZ-385 from distilled water, synthetic urine and real porcine urine was investigated. The pH greatly affected the adsorption efficiency, and the amounts of all sulfonamide antibiotics adsorbed on HSZ-385 decreased at alkaline conditions compared with that at neutral conditions. During storage, the pH and ammonium-ion concentration increased with urea hydrolysis for porcine urine. We clarified that the adsorption efficiency of sulfonamides in synthetic urine was equivalent to that in distilled water, suggesting that adsorption behavior was not affected by coexistent ions. HSZ-385 could adsorb sulfonamide antibiotics in real porcine urine even though the non-purgeable organic carbon concentration of porcine urine was 4–7 g/L and was two orders of magnitude higher than those of sulfonamides (10 mg/L each). Moreover, the adsorption of sulfonamides reached equilibrium within 15 min, suggesting that HSZ-385 is a promising adsorbent for removing sulfonamides from porcine urine.

Hydrothermal synthesis of high silica zeolite Y using tetraethylammonium hydroxide as a structure-directing agent

2016 ◽  
Vol 52 (86) ◽  
pp. 12765-12768 ◽  
Author(s):  
Dawei He ◽  
Danhua Yuan ◽  
Zhijia Song ◽  
Yansi Tong ◽  
Yaqi Wu ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Hydrothermal Synthesis ◽  
Zeolite Y ◽  
Hydrothermal Stability ◽  
Structure Directing Agent ◽  
Tetraethylammonium Hydroxide ◽  
High Silica

Zeolite Y with a SiO2/Al2O3 ratio of 7.76 and outstanding thermal stability and hydrothermal stability is synthesized using TEAOH as an SDA.

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